(8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene

C35H50O3 — CID 70605914

About (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene

(8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 70605914) has the molecular formula C35H50O3 and a molecular weight of 518.78 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
• PubChem CID: 70605914
• Molecular Formula: C35H50O3
• Molecular Weight: 518.78 g/mol
• Exact Mass: 518.38
• IUPAC Name: (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
• SMILES: CC1(OC2=CCCC2)CC[C@H]2[C@@H]3CC=C4CC(OC5=CCCC5)CC[C@]4(COC4=CCCC4)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C35H50O3/c1-33-20-18-32-30(31(33)19-21-34(33,2)38-28-13-7-8-14-28)16-15-25-23-29(37-27-11-5-6-12-27)17-22-35(25,32)24-36-26-9-3-4-10-26/h9,11,13,15,29-32H,3-8,10,12,14,16-24H2,1-2H3/t29?,30-,31-,32+,33-,34?,35+/m0/s1
• InChIKey: LOASRMBZAJAHRD-RPFZFOSMSA-N
• XLogP: 9.31
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.78
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?

The IUPAC name of (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene (CID 70605914) is (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene is CC1(OC2=CCCC2)CC[C@H]2[C@@H]3CC=C4CC(OC5=CCCC5)CC[C@]4(COC4=CCCC4)[C@@H]3CC[C@@]21C.

What is the InChIKey of (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?

The InChIKey is LOASRMBZAJAHRD-RPFZFOSMSA-N. The full InChI is InChI=1S/C35H50O3/c1-33-20-18-32-30(31(33)19-21-34(33,2)38-28-13-7-8-14-28)16-15-25-23-29(37-27-11-5-6-12-27)17-22-35(25,32)24-36-26-9-3-4-10-26/h9,11,13,15,29-32H,3-8,10,12,14,16-24H2,1-2H3/t29?,30-,31-,32+,33-,34?,35+/m0/s1.

What are the key properties of (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?

(8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 518.78 g/mol, XLogP of 9.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 70605914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).