(8R,9S,10R,13S,14S)-13-methyl-2-pentoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol

C23H34O2 — CID 70405062

IUPAC(8R,9S,10R,13S,14S)-13-methyl-2-pentoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol
SMILESCCCCCOC1=C(O)[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)C=C1
InChIInChI=1S/C23H34O2/c1-3-4-5-15-25-20-11-9-16-8-10-17-18(21(16)22(20)24)12-14-23(2)13-6-7-19(17)23/h8-9,11,17-19,21,24H,3-7,10,12-15H2,1-2H3/t17-,18+,19+,21+,23+/m1/s1
InChIKeyNTZJRCNIZSTRAB-CPXOHJFISA-N
MW342.52 g/mol
LogP6.31
Rot. Bonds5

About (8R,9S,10R,13S,14S)-13-methyl-2-pentoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol

(8R,9S,10R,13S,14S)-13-methyl-2-pentoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol (PubChem CID 70405062) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-13-methyl-2-pentoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-13-methyl-2-pentoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol
PubChem CID70405062
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name(8R,9S,10R,13S,14S)-13-methyl-2-pentoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol
SMILESCCCCCOC1=C(O)[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)C=C1
InChIInChI=1S/C23H34O2/c1-3-4-5-15-25-20-11-9-16-8-10-17-18(21(16)22(20)24)12-14-23(2)13-6-7-19(17)23/h8-9,11,17-19,21,24H,3-7,10,12-15H2,1-2H3/t17-,18+,19+,21+,23+/m1/s1
InChIKeyNTZJRCNIZSTRAB-CPXOHJFISA-N
XLogP6.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-13-methyl-2-pentoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol?
The IUPAC name of (8R,9S,10R,13S,14S)-13-methyl-2-pentoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol (CID 70405062) is (8R,9S,10R,13S,14S)-13-methyl-2-pentoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol.
What is the SMILES notation for (8R,9S,10R,13S,14S)-13-methyl-2-pentoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol?
The canonical SMILES for (8R,9S,10R,13S,14S)-13-methyl-2-pentoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol is CCCCCOC1=C(O)[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)C=C1.
What is the InChIKey of (8R,9S,10R,13S,14S)-13-methyl-2-pentoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol?
The InChIKey is NTZJRCNIZSTRAB-CPXOHJFISA-N. The full InChI is InChI=1S/C23H34O2/c1-3-4-5-15-25-20-11-9-16-8-10-17-18(21(16)22(20)24)12-14-23(2)13-6-7-19(17)23/h8-9,11,17-19,21,24H,3-7,10,12-15H2,1-2H3/t17-,18+,19+,21+,23+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S)-13-methyl-2-pentoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol?
(8R,9S,10R,13S,14S)-13-methyl-2-pentoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol has a molecular weight of 342.52 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-13-methyl-2-pentoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol is sourced from PubChem (CID 70405062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).