Spiroganocalitone B

C30H42O7 — CID 139590871

IUPAC—
SMILESC[C@@H]1C[C@]2(C[C@H](C)C(=O)O2)O[C@@]12C[C@H](O)[C@@]1(C)C3=C(C(=O)C[C@]21C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O
InChIInChI=1S/C30H42O7/c1-15-11-29(36-24(15)35)12-16(2)30(37-29)14-21(34)28(7)23-17(31)10-19-25(3,4)20(33)8-9-26(19,5)22(23)18(32)13-27(28,30)6/h15-17,19,21,31,34H,8-14H2,1-7H3/t15-,16+,17-,19-,21-,26-,27-,28-,29-,30-/m0/s1
InChIKeyCTBUPPQPICQVQX-XDXZQEKDSA-N
MW514.66 g/mol
LogP3.88
Rot. Bonds

About Spiroganocalitone B

Spiroganocalitone B (PubChem CID 139590871) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol.

Molecular Properties

Compound NameSpiroganocalitone B
PubChem CID139590871
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name—
SMILESC[C@@H]1C[C@]2(C[C@H](C)C(=O)O2)O[C@@]12C[C@H](O)[C@@]1(C)C3=C(C(=O)C[C@]21C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O
InChIInChI=1S/C30H42O7/c1-15-11-29(36-24(15)35)12-16(2)30(37-29)14-21(34)28(7)23-17(31)10-19-25(3,4)20(33)8-9-26(19,5)22(23)18(32)13-27(28,30)6/h15-17,19,21,31,34H,8-14H2,1-7H3/t15-,16+,17-,19-,21-,26-,27-,28-,29-,30-/m0/s1
InChIKeyCTBUPPQPICQVQX-XDXZQEKDSA-N
XLogP3.88
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-5-methyl-5-[(5R,10S,13S,14R,17S)-3,7,15-trihydroxy-4,4,10,13,14,17-hexamethyl-11-oxo-2,3,5,6,7,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 172991263
7-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyl-5-oxooctanal
CID 163015654
(2R,6S)-6-[(5S,7S,10R,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 125038238
(6R)-6-[(7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 102004818
methyl (2R,6R)-6-[(5R,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
CID 162877867
(Z,2S)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid
CID 125113068
(2S,6R)-6-[(5S,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 124928696
6-[(7R,10R,13S,14S)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 133143481
(6R)-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 14109406
4-[(5S,7R,10R,13R,14S,17S)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoic acid
CID 125037770
butyl (4R)-4-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 71561506
CID 118719785
CID 118719785

Frequently Asked Questions

What is the IUPAC name of Spiroganocalitone B?
The IUPAC name of Spiroganocalitone B (CID 139590871) is not available.
What is the SMILES notation for Spiroganocalitone B?
The canonical SMILES for Spiroganocalitone B is C[C@@H]1C[C@]2(C[C@H](C)C(=O)O2)O[C@@]12C[C@H](O)[C@@]1(C)C3=C(C(=O)C[C@]21C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O.
What is the InChIKey of Spiroganocalitone B?
The InChIKey is CTBUPPQPICQVQX-XDXZQEKDSA-N. The full InChI is InChI=1S/C30H42O7/c1-15-11-29(36-24(15)35)12-16(2)30(37-29)14-21(34)28(7)23-17(31)10-19-25(3,4)20(33)8-9-26(19,5)22(23)18(32)13-27(28,30)6/h15-17,19,21,31,34H,8-14H2,1-7H3/t15-,16+,17-,19-,21-,26-,27-,28-,29-,30-/m0/s1.
What are the key properties of Spiroganocalitone B?
Spiroganocalitone B has a molecular weight of 514.66 g/mol, XLogP of 3.88, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Spiroganocalitone B is sourced from PubChem (CID 139590871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).