(1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one

C33H50O6 — CID 15922524

IUPAC(1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one
SMILESCC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC=C2C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C33H50O6/c1-28(2,35)14-13-27-33(9,39-30(5,6)38-27)26-11-10-20-19-16-23(34)22-17-24-25(37-29(3,4)36-24)18-32(22,8)21(19)12-15-31(20,26)7/h10,16,21-22,24-27,35H,11-15,17-18H2,1-9H3/t21-,22-,24+,25-,26-,27+,31-,32+,33+/m0/s1
InChIKeySGRMGMQDZAYBRV-FLYDNCENSA-N
MW542.76 g/mol
LogP6.26
Rot. Bonds4

About (1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one

(1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one (PubChem CID 15922524) has the molecular formula C33H50O6 and a molecular weight of 542.76 g/mol. Its IUPAC name is (1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one.

Molecular Properties

Compound Name(1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one
PubChem CID15922524
Molecular FormulaC33H50O6
Molecular Weight542.76 g/mol
Exact Mass542.36
IUPAC Name(1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one
SMILESCC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC=C2C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C33H50O6/c1-28(2,35)14-13-27-33(9,39-30(5,6)38-27)26-11-10-20-19-16-23(34)22-17-24-25(37-29(3,4)36-24)18-32(22,8)21(19)12-15-31(20,26)7/h10,16,21-22,24-27,35H,11-15,17-18H2,1-9H3/t21-,22-,24+,25-,26-,27+,31-,32+,33+/m0/s1
InChIKeySGRMGMQDZAYBRV-FLYDNCENSA-N
XLogP6.26
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one with MolForge

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Related Compounds

(1S,2R,10R,14S,17R,18R)-14-hydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
CID 129316941
(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(4R,5S)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162991695
(1S,2R,4S,6S,8R,10R,14S,17R,18R)-6-ethyl-17-[(2S,4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
CID 124902069
(3S,10R,13R,14S,17S)-3,14-dihydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 11973560
(2S,3R,14S)-2,3-dihydroxy-14-methoxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
CID 160888598
(4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
CID 89122098
17-[5-(3,4-dihydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162860319
(2S,4S,8R,10R,14S,17S,18R)-14-hydroxy-2,6,6,18-tetramethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),12-dien-11-one
CID 70695338
(5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 154790974
(1R,2R,4S,8R,10R,14R,17S,18R)-14,17-dihydroxy-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
CID 101288273
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5S)-2-hydroxy-5-(3-hydroxy-3-methylbutyl)-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 53349386
(5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 132587113

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one?
The IUPAC name of (1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one (CID 15922524) is (1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one.
What is the SMILES notation for (1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one?
The canonical SMILES for (1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one is CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC=C2C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one?
The InChIKey is SGRMGMQDZAYBRV-FLYDNCENSA-N. The full InChI is InChI=1S/C33H50O6/c1-28(2,35)14-13-27-33(9,39-30(5,6)38-27)26-11-10-20-19-16-23(34)22-17-24-25(37-29(3,4)36-24)18-32(22,8)21(19)12-15-31(20,26)7/h10,16,21-22,24-27,35H,11-15,17-18H2,1-9H3/t21-,22-,24+,25-,26-,27+,31-,32+,33+/m0/s1.
What are the key properties of (1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one?
(1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one has a molecular weight of 542.76 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one is sourced from PubChem (CID 15922524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).