[(2S,5R)-4-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl] (4aS,6aS,6bS,8aS,10S)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Name: [(2S,5R)-4-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl] (4aS,6aS,6bS,8aS,10S)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C85H124N2O15 — CID 159215059

IUPAC[(2S,5R)-4-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl] (4aS,6aS,6bS,8aS,10S)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

SMILESCC1C(OCc2ccccc2)[C@H](OCc2ccccc2)CO[C@H]1O[C@H]1C(C)O[C@@H](OC2C(C)[C@@H](NC(=O)CCCCCNC(=O)OC(C)(C)C)C(COCc3ccccc3)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@]4(C)[C@]2(C)CC3)C2OC(C)(C)OC21

InChIInChI=1S/C85H124N2O15/c1-53-38-40-82(14)64(80(53,10)11)39-41-84(16)65(82)37-36-60-61-47-79(8,9)42-44-85(61,45-43-83(60,84)15)76(89)99-74-69(54(2)67(62(96-74)51-91-48-57-29-21-17-22-30-57)87-66(88)35-27-20-28-46-86-77(90)102-78(5,6)7)97-75-72-71(100-81(12,13)101-72)70(56(4)95-75)98-73-55(3)68(93-50-59-33-25-19-26-34-59)63(52-94-73)92-49-58-31-23-18-24-32-58/h17-19,21-26,29-34,36,53-56,61-65,67-75H,20,27-28,35,37-52H2,1-16H3,(H,86,90)(H,87,88)/t53-,54?,55?,56?,61?,62?,63+,64-,65?,67+,68?,69?,70-,71?,72?,73-,74-,75-,82?,83+,84-,85-/m0/s1

InChIKeyHNAHJOYEZIHEOQ-WRFHOZOUSA-N

MW1413.93 g/mol

LogP16.31

Rot. Bonds23

About [(2S,5R)-4-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl] (4aS,6aS,6bS,8aS,10S)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2S,5R)-4-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl] (4aS,6aS,6bS,8aS,10S)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 159215059) has the molecular formula C85H124N2O15 and a molecular weight of 1413.93 g/mol. Its IUPAC name is [(2S,5R)-4-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl] (4aS,6aS,6bS,8aS,10S)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Name	[(2S,5R)-4-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl] (4aS,6aS,6bS,8aS,10S)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID	159215059
Molecular Formula	C85H124N2O15
Molecular Weight	1413.93 g/mol
Exact Mass	1412.90
IUPAC Name	[(2S,5R)-4-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl] (4aS,6aS,6bS,8aS,10S)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES	CC1C(OCc2ccccc2)[C@H](OCc2ccccc2)CO[C@H]1O[C@H]1C(C)O[C@@H](OC2C(C)[C@@H](NC(=O)CCCCCNC(=O)OC(C)(C)C)C(COCc3ccccc3)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@]4(C)[C@]2(C)CC3)C2OC(C)(C)OC21
InChI	InChI=1S/C85H124N2O15/c1-53-38-40-82(14)64(80(53,10)11)39-41-84(16)65(82)37-36-60-61-47-79(8,9)42-44-85(61,45-43-83(60,84)15)76(89)99-74-69(54(2)67(62(96-74)51-91-48-57-29-21-17-22-30-57)87-66(88)35-27-20-28-46-86-77(90)102-78(5,6)7)97-75-72-71(100-81(12,13)101-72)70(56(4)95-75)98-73-55(3)68(93-50-59-33-25-19-26-34-59)63(52-94-73)92-49-58-31-23-18-24-32-58/h17-19,21-26,29-34,36,53-56,61-65,67-75H,20,27-28,35,37-52H2,1-16H3,(H,86,90)(H,87,88)/t53-,54?,55?,56?,61?,62?,63+,64-,65?,67+,68?,69?,70-,71?,72?,73-,74-,75-,82?,83+,84-,85-/m0/s1
InChIKey	HNAHJOYEZIHEOQ-WRFHOZOUSA-N
XLogP	16.31
TPSA	186.03 Å²
H-Bond Donors	2
H-Bond Acceptors	15
Rotatable Bonds	23
Heavy Atoms	102
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.93
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,5R)-4-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl] (4aS,6aS,6bS,8aS,10S)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-4-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl] (4aS,6aS,6bS,8aS,10S)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2S,5R)-4-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl] (4aS,6aS,6bS,8aS,10S)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 159215059) is [(2S,5R)-4-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl] (4aS,6aS,6bS,8aS,10S)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [(2S,5R)-4-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl] (4aS,6aS,6bS,8aS,10S)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2S,5R)-4-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl] (4aS,6aS,6bS,8aS,10S)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1C(OCc2ccccc2)[C@H](OCc2ccccc2)CO[C@H]1O[C@H]1C(C)O[C@@H](OC2C(C)[C@@H](NC(=O)CCCCCNC(=O)OC(C)(C)C)C(COCc3ccccc3)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@]4(C)[C@]2(C)CC3)C2OC(C)(C)OC21.

What is the InChIKey of [(2S,5R)-4-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl] (4aS,6aS,6bS,8aS,10S)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is HNAHJOYEZIHEOQ-WRFHOZOUSA-N. The full InChI is InChI=1S/C85H124N2O15/c1-53-38-40-82(14)64(80(53,10)11)39-41-84(16)65(82)37-36-60-61-47-79(8,9)42-44-85(61,45-43-83(60,84)15)76(89)99-74-69(54(2)67(62(96-74)51-91-48-57-29-21-17-22-30-57)87-66(88)35-27-20-28-46-86-77(90)102-78(5,6)7)97-75-72-71(100-81(12,13)101-72)70(56(4)95-75)98-73-55(3)68(93-50-59-33-25-19-26-34-59)63(52-94-73)92-49-58-31-23-18-24-32-58/h17-19,21-26,29-34,36,53-56,61-65,67-75H,20,27-28,35,37-52H2,1-16H3,(H,86,90)(H,87,88)/t53-,54?,55?,56?,61?,62?,63+,64-,65?,67+,68?,69?,70-,71?,72?,73-,74-,75-,82?,83+,84-,85-/m0/s1.

What are the key properties of [(2S,5R)-4-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl] (4aS,6aS,6bS,8aS,10S)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

Where does this data come from?

All data for [(2S,5R)-4-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-(phenylmethoxymethyl)-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-2-yl] (4aS,6aS,6bS,8aS,10S)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 159215059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).