[17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate — IUPAC name, SMILES, InChIKey & properties

Name: [17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate

[17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate (PubChem CID 91416903) has the molecular formula C61H98O20 and a molecular weight of 1151.43 g/mol. Its IUPAC name is [17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name	[17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
PubChem CID	91416903
Molecular Formula	C61H98O20
Molecular Weight	1151.43 g/mol
Exact Mass	1150.67
IUPAC Name	[17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
SMILES	CC=C(C)C(=O)OC1CC2C(CC=C3CC(O[C@H]4C[C@@H](OC)[C@H](O[C@H]5C[C@@H](OC)[C@H](O[C@H]6C[C@@H](OC)[C@H](O[C@H]7C[C@@H](OC)[C@H](O[C@H]8C[C@@H](OC)[C@H](O)C(C)O8)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C
InChI	InChI=1S/C61H98O20/c1-16-30(2)58(64)77-47-24-41-40(61(65)22-20-39(31(3)62)60(47,61)10)18-17-37-23-38(19-21-59(37,41)9)76-48-26-43(67-12)54(33(5)72-48)79-50-28-45(69-14)56(35(7)74-50)81-52-29-46(70-15)57(36(8)75-52)80-51-27-44(68-13)55(34(6)73-51)78-49-25-42(66-11)53(63)32(4)71-49/h16-17,32-36,38-57,63,65H,18-29H2,1-15H3/t32?,33?,34?,35?,36?,38?,39?,40?,41?,42-,43-,44-,45-,46-,47?,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,59?,60?,61?/m1/s1
InChIKey	GOEMWDLIPIIMBZ-NCAVIOLLSA-N
XLogP	6.79
TPSA	222.28 Å²
H-Bond Donors	2
H-Bond Acceptors	20
Rotatable Bonds	18
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.43
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate?

The IUPAC name of [17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate (CID 91416903) is [17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate?

The canonical SMILES for [17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1CC2C(CC=C3CC(O[C@H]4C[C@@H](OC)[C@H](O[C@H]5C[C@@H](OC)[C@H](O[C@H]6C[C@@H](OC)[C@H](O[C@H]7C[C@@H](OC)[C@H](O[C@H]8C[C@@H](OC)[C@H](O)C(C)O8)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C.

What is the InChIKey of [17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate?

The InChIKey is GOEMWDLIPIIMBZ-NCAVIOLLSA-N. The full InChI is InChI=1S/C61H98O20/c1-16-30(2)58(64)77-47-24-41-40(61(65)22-20-39(31(3)62)60(47,61)10)18-17-37-23-38(19-21-59(37,41)9)76-48-26-43(67-12)54(33(5)72-48)79-50-28-45(69-14)56(35(7)74-50)81-52-29-46(70-15)57(36(8)75-52)80-51-27-44(68-13)55(34(6)73-51)78-49-25-42(66-11)53(63)32(4)71-49/h16-17,32-36,38-57,63,65H,18-29H2,1-15H3/t32?,33?,34?,35?,36?,38?,39?,40?,41?,42-,43-,44-,45-,46-,47?,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,59?,60?,61?/m1/s1.

What are the key properties of [17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate?

Where does this data come from?

All data for [17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 91416903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).