(9R,16R,17R)-9-fluoro-10,13,16,17-tetramethyl-3-methylidene-17-[5-[(5-methyl-4-methylidenehex-5-enyl)sulfanylmethyl]hexa-1,5-dien-2-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene

C37H53FS — CID 174254510

IUPAC(9R,16R,17R)-9-fluoro-10,13,16,17-tetramethyl-3-methylidene-17-[5-[(5-methyl-4-methylidenehex-5-enyl)sulfanylmethyl]hexa-1,5-dien-2-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene
SMILESC=C1C=CC2(C)C(=C1)CCC1C3C[C@@H](C)[C@](C)(C(=C)CCC(=C)CSCCCC(=C)C(=C)C)C3(C)CC[C@@]12F
InChIInChI=1S/C37H53FS/c1-25(2)28(5)12-11-21-39-24-27(4)13-14-29(6)36(10)30(7)23-33-32-16-15-31-22-26(3)17-18-34(31,8)37(32,38)20-19-35(33,36)9/h17-18,22,30,32-33H,1,3-6,11-16,19-21,23-24H2,2,7-10H3/t30-,32?,33?,34?,35?,36+,37-/m1/s1
InChIKeyBWDNYDRABUMOEB-SQBXENITSA-N
MW548.90 g/mol
LogP11.16
Rot. Bonds11

About (9R,16R,17R)-9-fluoro-10,13,16,17-tetramethyl-3-methylidene-17-[5-[(5-methyl-4-methylidenehex-5-enyl)sulfanylmethyl]hexa-1,5-dien-2-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene

(9R,16R,17R)-9-fluoro-10,13,16,17-tetramethyl-3-methylidene-17-[5-[(5-methyl-4-methylidenehex-5-enyl)sulfanylmethyl]hexa-1,5-dien-2-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene (PubChem CID 174254510) has the molecular formula C37H53FS and a molecular weight of 548.90 g/mol. Its IUPAC name is (9R,16R,17R)-9-fluoro-10,13,16,17-tetramethyl-3-methylidene-17-[5-[(5-methyl-4-methylidenehex-5-enyl)sulfanylmethyl]hexa-1,5-dien-2-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(9R,16R,17R)-9-fluoro-10,13,16,17-tetramethyl-3-methylidene-17-[5-[(5-methyl-4-methylidenehex-5-enyl)sulfanylmethyl]hexa-1,5-dien-2-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene
PubChem CID174254510
Molecular FormulaC37H53FS
Molecular Weight548.90 g/mol
Exact Mass548.39
IUPAC Name(9R,16R,17R)-9-fluoro-10,13,16,17-tetramethyl-3-methylidene-17-[5-[(5-methyl-4-methylidenehex-5-enyl)sulfanylmethyl]hexa-1,5-dien-2-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene
SMILESC=C1C=CC2(C)C(=C1)CCC1C3C[C@@H](C)[C@](C)(C(=C)CCC(=C)CSCCCC(=C)C(=C)C)C3(C)CC[C@@]12F
InChIInChI=1S/C37H53FS/c1-25(2)28(5)12-11-21-39-24-27(4)13-14-29(6)36(10)30(7)23-33-32-16-15-31-22-26(3)17-18-34(31,8)37(32,38)20-19-35(33,36)9/h17-18,22,30,32-33H,1,3-6,11-16,19-21,23-24H2,2,7-10H3/t30-,32?,33?,34?,35?,36+,37-/m1/s1
InChIKeyBWDNYDRABUMOEB-SQBXENITSA-N
XLogP11.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.90
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (9R,16R,17R)-9-fluoro-10,13,16,17-tetramethyl-3-methylidene-17-[5-[(5-methyl-4-methylidenehex-5-enyl)sulfanylmethyl]hexa-1,5-dien-2-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,16R,17R)-9-fluoro-10,13,16,17-tetramethyl-3-methylidene-17-[5-[(5-methyl-4-methylidenehex-5-enyl)sulfanylmethyl]hexa-1,5-dien-2-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene?
The IUPAC name of (9R,16R,17R)-9-fluoro-10,13,16,17-tetramethyl-3-methylidene-17-[5-[(5-methyl-4-methylidenehex-5-enyl)sulfanylmethyl]hexa-1,5-dien-2-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene (CID 174254510) is (9R,16R,17R)-9-fluoro-10,13,16,17-tetramethyl-3-methylidene-17-[5-[(5-methyl-4-methylidenehex-5-enyl)sulfanylmethyl]hexa-1,5-dien-2-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (9R,16R,17R)-9-fluoro-10,13,16,17-tetramethyl-3-methylidene-17-[5-[(5-methyl-4-methylidenehex-5-enyl)sulfanylmethyl]hexa-1,5-dien-2-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (9R,16R,17R)-9-fluoro-10,13,16,17-tetramethyl-3-methylidene-17-[5-[(5-methyl-4-methylidenehex-5-enyl)sulfanylmethyl]hexa-1,5-dien-2-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene is C=C1C=CC2(C)C(=C1)CCC1C3C[C@@H](C)[C@](C)(C(=C)CCC(=C)CSCCCC(=C)C(=C)C)C3(C)CC[C@@]12F.
What is the InChIKey of (9R,16R,17R)-9-fluoro-10,13,16,17-tetramethyl-3-methylidene-17-[5-[(5-methyl-4-methylidenehex-5-enyl)sulfanylmethyl]hexa-1,5-dien-2-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene?
The InChIKey is BWDNYDRABUMOEB-SQBXENITSA-N. The full InChI is InChI=1S/C37H53FS/c1-25(2)28(5)12-11-21-39-24-27(4)13-14-29(6)36(10)30(7)23-33-32-16-15-31-22-26(3)17-18-34(31,8)37(32,38)20-19-35(33,36)9/h17-18,22,30,32-33H,1,3-6,11-16,19-21,23-24H2,2,7-10H3/t30-,32?,33?,34?,35?,36+,37-/m1/s1.
What are the key properties of (9R,16R,17R)-9-fluoro-10,13,16,17-tetramethyl-3-methylidene-17-[5-[(5-methyl-4-methylidenehex-5-enyl)sulfanylmethyl]hexa-1,5-dien-2-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene?
(9R,16R,17R)-9-fluoro-10,13,16,17-tetramethyl-3-methylidene-17-[5-[(5-methyl-4-methylidenehex-5-enyl)sulfanylmethyl]hexa-1,5-dien-2-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene has a molecular weight of 548.90 g/mol, XLogP of 11.16, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,16R,17R)-9-fluoro-10,13,16,17-tetramethyl-3-methylidene-17-[5-[(5-methyl-4-methylidenehex-5-enyl)sulfanylmethyl]hexa-1,5-dien-2-yl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 174254510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).