[(3R,6S,9S,12R,14S,15R,16R)-12-amino-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate — IUPAC name, SMILES, InChIKey & properties

Name: [(3R,6S,9S,12R,14S,15R,16R)-12-amino-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(3R,6S,9S,12R,14S,15R,16R)-12-amino-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(3R,6S,9S,12R,14S,15R,16R)-12-amino-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 70833712) has the molecular formula C49H83N3O11 and a molecular weight of 890.21 g/mol. Its IUPAC name is [(3R,6S,9S,12R,14S,15R,16R)-12-amino-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name	[(3R,6S,9S,12R,14S,15R,16R)-12-amino-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID	70833712
Molecular Formula	C49H83N3O11
Molecular Weight	890.21 g/mol
Exact Mass	889.60
IUPAC Name	[(3R,6S,9S,12R,14S,15R,16R)-12-amino-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILES	CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC2C3(CC[C@]4(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]24N)C[C@@]32CC[C@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)(C)C12
InChI	InChI=1S/C49H83N3O11/c1-26(2)33(51-39(56)62-41(5,6)7)37(54)59-29-23-30-47(22-21-45(15)35(28(53)24-49(30,45)50)46(16)19-17-32(61-46)44(13,14)58)25-48(47)20-18-31(43(11,12)36(29)48)60-38(55)34(27(3)4)52-40(57)63-42(8,9)10/h26-36,53,58H,17-25,50H2,1-16H3,(H,51,56)(H,52,57)/t28-,29-,30?,31-,32-,33-,34-,35-,36?,45+,46+,47?,48+,49+/m0/s1
InChIKey	CWGKXIZKPHIVTD-OJSLMOQGSA-N
XLogP	7.33
TPSA	204.97 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.21
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3R,6S,9S,12R,14S,15R,16R)-12-amino-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3R,6S,9S,12R,14S,15R,16R)-12-amino-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(3R,6S,9S,12R,14S,15R,16R)-12-amino-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 70833712) is [(3R,6S,9S,12R,14S,15R,16R)-12-amino-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(3R,6S,9S,12R,14S,15R,16R)-12-amino-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(3R,6S,9S,12R,14S,15R,16R)-12-amino-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC2C3(CC[C@]4(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]24N)C[C@@]32CC[C@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)(C)C12.

What is the InChIKey of [(3R,6S,9S,12R,14S,15R,16R)-12-amino-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is CWGKXIZKPHIVTD-OJSLMOQGSA-N. The full InChI is InChI=1S/C49H83N3O11/c1-26(2)33(51-39(56)62-41(5,6)7)37(54)59-29-23-30-47(22-21-45(15)35(28(53)24-49(30,45)50)46(16)19-17-32(61-46)44(13,14)58)25-48(47)20-18-31(43(11,12)36(29)48)60-38(55)34(27(3)4)52-40(57)63-42(8,9)10/h26-36,53,58H,17-25,50H2,1-16H3,(H,51,56)(H,52,57)/t28-,29-,30?,31-,32-,33-,34-,35-,36?,45+,46+,47?,48+,49+/m0/s1.

What are the key properties of [(3R,6S,9S,12R,14S,15R,16R)-12-amino-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

Where does this data come from?

All data for [(3R,6S,9S,12R,14S,15R,16R)-12-amino-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 70833712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).