(2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane

C33H56O3 — CID 162959269

IUPAC(2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane
SMILESCO[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CC[C@@H]5O[C@@H](C)OC5(C)C)CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C
InChIInChI=1S/C33H56O3/c1-21(11-14-28-30(5,6)36-22(2)35-28)23-15-19-33(9)25-12-13-26-29(3,4)27(34-10)17-18-31(26,7)24(25)16-20-32(23,33)8/h16,21-23,25-28H,11-15,17-20H2,1-10H3/t21-,22-,23-,25-,26+,27+,28+,31-,32-,33+/m1/s1
InChIKeyCIUKPPIQCHNAJV-JTLQOTSTSA-N
MW500.81 g/mol
LogP8.56
Rot. Bonds5

About (2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane

(2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane (PubChem CID 162959269) has the molecular formula C33H56O3 and a molecular weight of 500.81 g/mol. Its IUPAC name is (2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane
PubChem CID162959269
Molecular FormulaC33H56O3
Molecular Weight500.81 g/mol
Exact Mass500.42
IUPAC Name(2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane
SMILESCO[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CC[C@@H]5O[C@@H](C)OC5(C)C)CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C
InChIInChI=1S/C33H56O3/c1-21(11-14-28-30(5,6)36-22(2)35-28)23-15-19-33(9)25-12-13-26-29(3,4)27(34-10)17-18-31(26,7)24(25)16-20-32(23,33)8/h16,21-23,25-28H,11-15,17-20H2,1-10H3/t21-,22-,23-,25-,26+,27+,28+,31-,32-,33+/m1/s1
InChIKeyCIUKPPIQCHNAJV-JTLQOTSTSA-N
XLogP8.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.81
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane?
The IUPAC name of (2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane (CID 162959269) is (2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane.
What is the SMILES notation for (2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane?
The canonical SMILES for (2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane is CO[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CC[C@@H]5O[C@@H](C)OC5(C)C)CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C.
What is the InChIKey of (2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane?
The InChIKey is CIUKPPIQCHNAJV-JTLQOTSTSA-N. The full InChI is InChI=1S/C33H56O3/c1-21(11-14-28-30(5,6)36-22(2)35-28)23-15-19-33(9)25-12-13-26-29(3,4)27(34-10)17-18-31(26,7)24(25)16-20-32(23,33)8/h16,21-23,25-28H,11-15,17-20H2,1-10H3/t21-,22-,23-,25-,26+,27+,28+,31-,32-,33+/m1/s1.
What are the key properties of (2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane?
(2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane has a molecular weight of 500.81 g/mol, XLogP of 8.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(3R)-3-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2,4,4-trimethyl-1,3-dioxolane is sourced from PubChem (CID 162959269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).