(5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]

C30H50O2 — CID 131857513

IUPAC(5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC2(C[C@@H]1CC3)OCCO2
InChIInChI=1S/C30H50O2/c1-21(2)8-7-9-22(3)24-12-14-29(6)26-11-10-23-20-30(31-18-19-32-30)17-16-27(23,4)25(26)13-15-28(24,29)5/h21-24H,7-20H2,1-6H3/t22-,23+,24-,27+,28-,29?/m1/s1
InChIKeySENSKDWIOSPJMI-PUPXYFAXSA-N
MW442.73 g/mol
LogP8.31
Rot. Bonds5

About (5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]

(5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] (PubChem CID 131857513) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene].

Molecular Properties

Compound Name(5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
PubChem CID131857513
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name(5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC2(C[C@@H]1CC3)OCCO2
InChIInChI=1S/C30H50O2/c1-21(2)8-7-9-22(3)24-12-14-29(6)26-11-10-23-20-30(31-18-19-32-30)17-16-27(23,4)25(26)13-15-28(24,29)5/h21-24H,7-20H2,1-6H3/t22-,23+,24-,27+,28-,29?/m1/s1
InChIKeySENSKDWIOSPJMI-PUPXYFAXSA-N
XLogP8.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] with MolForge

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Related Compounds

3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 163047664
4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 537069
(3S,5R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6428675
(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162901433
(3R,5R,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029616
(3S,10S,13R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6708537
4,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14845297
(4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14845295
(Z)-but-2-ene;[4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 142587442
(2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene
CID 101252498
CID 158932675
CID 158932675
methyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate
CID 124916563

Frequently Asked Questions

What is the IUPAC name of (5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]?
The IUPAC name of (5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] (CID 131857513) is (5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene].
What is the SMILES notation for (5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]?
The canonical SMILES for (5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] is CC(C)CCC[C@@H](C)[C@H]1CCC2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC2(C[C@@H]1CC3)OCCO2.
What is the InChIKey of (5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]?
The InChIKey is SENSKDWIOSPJMI-PUPXYFAXSA-N. The full InChI is InChI=1S/C30H50O2/c1-21(2)8-7-9-22(3)24-12-14-29(6)26-11-10-23-20-30(31-18-19-32-30)17-16-27(23,4)25(26)13-15-28(24,29)5/h21-24H,7-20H2,1-6H3/t22-,23+,24-,27+,28-,29?/m1/s1.
What are the key properties of (5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]?
(5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] has a molecular weight of 442.73 g/mol, XLogP of 8.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] is sourced from PubChem (CID 131857513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).