(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide

C29H41NO3 — CID 146610443

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide
SMILESCC1=C(O)C(O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C29H41NO3/c1-17-18-7-8-21-27(4,19(18)15-20(31)23(17)32)12-14-29(6)22-16-26(3,24(30)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,20,22,31-32H,9-14,16H2,1-6H3,(H2,30,33)/t20?,22-,25-,26-,27+,28-,29+/m1/s1
InChIKeyZSATUKFREGTDPW-LHNBYTELSA-N
MW451.65 g/mol
LogP5.89
Rot. Bonds1

About (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide

(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide (PubChem CID 146610443) has the molecular formula C29H41NO3 and a molecular weight of 451.65 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide
PubChem CID146610443
Molecular FormulaC29H41NO3
Molecular Weight451.65 g/mol
Exact Mass451.31
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide
SMILESCC1=C(O)C(O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C29H41NO3/c1-17-18-7-8-21-27(4,19(18)15-20(31)23(17)32)12-14-29(6)22-16-26(3,24(30)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,20,22,31-32H,9-14,16H2,1-6H3,(H2,30,33)/t20?,22-,25-,26-,27+,28-,29+/m1/s1
InChIKeyZSATUKFREGTDPW-LHNBYTELSA-N
XLogP5.89
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.65
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide?
The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide (CID 146610443) is (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide is CC1=C(O)C(O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide?
The InChIKey is ZSATUKFREGTDPW-LHNBYTELSA-N. The full InChI is InChI=1S/C29H41NO3/c1-17-18-7-8-21-27(4,19(18)15-20(31)23(17)32)12-14-29(6)22-16-26(3,24(30)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,20,22,31-32H,9-14,16H2,1-6H3,(H2,30,33)/t20?,22-,25-,26-,27+,28-,29+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide?
(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide has a molecular weight of 451.65 g/mol, XLogP of 5.89, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,11,13,14,14b-octahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 146610443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).