(1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(Z,2R)-5-hydroxy-6-methylhept-4-en-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione

C29H42O5 — CID 102585496

IUPAC(1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(Z,2R)-5-hydroxy-6-methylhept-4-en-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione
SMILESCC(C)/C(O)=C/C[C@@H](C)[C@H]1CC[C@]23C(=O)O[C@]4(CC[C@]12C)[C@]31O[C@H]1C[C@H]1[C@H](C)C(=O)CC[C@@]14C
InChIInChI=1S/C29H42O5/c1-16(2)21(30)8-7-17(3)19-9-12-27-24(32)34-28(14-13-25(19,27)5)26(6)11-10-22(31)18(4)20(26)15-23-29(27,28)33-23/h8,16-20,23,30H,7,9-15H2,1-6H3/b21-8-/t17-,18+,19-,20+,23+,25-,26+,27+,28+,29-/m1/s1
InChIKeyQGXVSNGADOJIEP-UPZXOWTMSA-N
MW470.65 g/mol
LogP5.77
Rot. Bonds4

About (1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(Z,2R)-5-hydroxy-6-methylhept-4-en-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione

(1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(Z,2R)-5-hydroxy-6-methylhept-4-en-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione (PubChem CID 102585496) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is (1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(Z,2R)-5-hydroxy-6-methylhept-4-en-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione.

Molecular Properties

Compound Name(1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(Z,2R)-5-hydroxy-6-methylhept-4-en-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione
PubChem CID102585496
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name(1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(Z,2R)-5-hydroxy-6-methylhept-4-en-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione
SMILESCC(C)/C(O)=C/C[C@@H](C)[C@H]1CC[C@]23C(=O)O[C@]4(CC[C@]12C)[C@]31O[C@H]1C[C@H]1[C@H](C)C(=O)CC[C@@]14C
InChIInChI=1S/C29H42O5/c1-16(2)21(30)8-7-17(3)19-9-12-27-24(32)34-28(14-13-25(19,27)5)26(6)11-10-22(31)18(4)20(26)15-23-29(27,28)33-23/h8,16-20,23,30H,7,9-15H2,1-6H3/b21-8-/t17-,18+,19-,20+,23+,25-,26+,27+,28+,29-/m1/s1
InChIKeyQGXVSNGADOJIEP-UPZXOWTMSA-N
XLogP5.77
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(Z,2R)-5-hydroxy-6-methylhept-4-en-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione with MolForge

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Related Compounds

7,7,11,15-tetramethyl-16-(6-methylhept-5-en-2-yl)-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione
CID 163085179
16-(6-ethoxy-5-hydroxy-6-methylheptan-2-yl)-8-hydroxy-7,7,11,15-tetramethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one
CID 163108284
2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one
CID 4281168
(1S,2R,4R,6R,8S,11S,12S,15R,16R)-16-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-7,7,11,15-tetramethyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one
CID 163106379
(4S,5S,10S,13R,14R,17R)-17-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42611993
17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 74820655
(4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14845295
(6R)-6-[(4S,5S,7S,10S,13R,14S,17R)-7,14-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,4,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 50900756
(1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol
CID 162817212
(4S,5S,10S,13R,14R,17R)-17-[(1S)-1-(5,5-dimethyloxolan-2-yl)ethyl]-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101306867
2-[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal
CID 89057444
6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 123620092

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(Z,2R)-5-hydroxy-6-methylhept-4-en-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione?
The IUPAC name of (1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(Z,2R)-5-hydroxy-6-methylhept-4-en-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione (CID 102585496) is (1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(Z,2R)-5-hydroxy-6-methylhept-4-en-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione.
What is the SMILES notation for (1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(Z,2R)-5-hydroxy-6-methylhept-4-en-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione?
The canonical SMILES for (1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(Z,2R)-5-hydroxy-6-methylhept-4-en-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione is CC(C)/C(O)=C/C[C@@H](C)[C@H]1CC[C@]23C(=O)O[C@]4(CC[C@]12C)[C@]31O[C@H]1C[C@H]1[C@H](C)C(=O)CC[C@@]14C.
What is the InChIKey of (1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(Z,2R)-5-hydroxy-6-methylhept-4-en-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione?
The InChIKey is QGXVSNGADOJIEP-UPZXOWTMSA-N. The full InChI is InChI=1S/C29H42O5/c1-16(2)21(30)8-7-17(3)19-9-12-27-24(32)34-28(14-13-25(19,27)5)26(6)11-10-22(31)18(4)20(26)15-23-29(27,28)33-23/h8,16-20,23,30H,7,9-15H2,1-6H3/b21-8-/t17-,18+,19-,20+,23+,25-,26+,27+,28+,29-/m1/s1.
What are the key properties of (1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(Z,2R)-5-hydroxy-6-methylhept-4-en-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione?
(1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(Z,2R)-5-hydroxy-6-methylhept-4-en-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione has a molecular weight of 470.65 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6S,7S,11S,12S,15R,16R)-16-[(Z,2R)-5-hydroxy-6-methylhept-4-en-2-yl]-7,11,15-trimethyl-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosane-8,19-dione is sourced from PubChem (CID 102585496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).