2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane

C30H45BrO4 — CID 58872612

About 2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane

2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane (PubChem CID 58872612) has the molecular formula C30H45BrO4 and a molecular weight of 549.59 g/mol. Its IUPAC name is 2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane.

Molecular Properties

• Compound Name: 2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane
• PubChem CID: 58872612
• Molecular Formula: C30H45BrO4
• Molecular Weight: 549.59 g/mol
• Exact Mass: 548.25
• IUPAC Name: 2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane
• SMILES: C[C@]12CCC3C(CC=C4C[C@@H](OC5CCCCO5)CC[C@@]43/C=C\Br)C1CC[C@@H]2OC1CCCCO1
• InChI: InChI=1S/C30H45BrO4/c1-29-14-13-25-23(24(29)10-11-26(29)35-28-7-3-5-19-33-28)9-8-21-20-22(12-15-30(21,25)16-17-31)34-27-6-2-4-18-32-27/h8,16-17,22-28H,2-7,9-15,18-20H2,1H3/b17-16-/t22-,23?,24?,25?,26-,27?,28?,29-,30+/m0/s1
• InChIKey: DLOSWGYNRHNZST-BIANHCMSSA-N
• XLogP: 7.66
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane?

The IUPAC name of 2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane (CID 58872612) is 2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane.

What is the SMILES notation for 2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane?

The canonical SMILES for 2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane is C[C@]12CCC3C(CC=C4C[C@@H](OC5CCCCO5)CC[C@@]43/C=C\Br)C1CC[C@@H]2OC1CCCCO1.

What is the InChIKey of 2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane?

The InChIKey is DLOSWGYNRHNZST-BIANHCMSSA-N. The full InChI is InChI=1S/C30H45BrO4/c1-29-14-13-25-23(24(29)10-11-26(29)35-28-7-3-5-19-33-28)9-8-21-20-22(12-15-30(21,25)16-17-31)34-27-6-2-4-18-32-27/h8,16-17,22-28H,2-7,9-15,18-20H2,1H3/b17-16-/t22-,23?,24?,25?,26-,27?,28?,29-,30+/m0/s1.

What are the key properties of 2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane?

2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane has a molecular weight of 549.59 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane is sourced from PubChem (CID 58872612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).