(4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H39FN4O7 — CID 137103816

IUPAC(4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILES[H]/N=C1\C(C(N)=O)=C(O)[C@@H](N(C)CC)[C@@H]2C[C@@H]3Cc4c(OC)c(CN5CC[C@@H](F)C5)cc(O)c4C(=O)C3=C(OC)[C@]12OC
InChIInChI=1S/C30H39FN4O7/c1-6-34(2)23-18-10-14-9-17-21(19(36)11-15(26(17)40-3)12-35-8-7-16(31)13-35)24(37)20(14)28(41-4)30(18,42-5)27(32)22(25(23)38)29(33)39/h11,14,16,18,23,32,36,38H,6-10,12-13H2,1-5H3,(H2,33,39)/b32-27+/t14-,16+,18-,23-,30+/m0/s1
InChIKeySUFQPCCKTURQNX-KYAMJPOJSA-N
MW586.66 g/mol
LogP2.26
Rot. Bonds8

About (4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137103816) has the molecular formula C30H39FN4O7 and a molecular weight of 586.66 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID137103816
Molecular FormulaC30H39FN4O7
Molecular Weight586.66 g/mol
Exact Mass586.28
IUPAC Name(4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILES[H]/N=C1\C(C(N)=O)=C(O)[C@@H](N(C)CC)[C@@H]2C[C@@H]3Cc4c(OC)c(CN5CC[C@@H](F)C5)cc(O)c4C(=O)C3=C(OC)[C@]12OC
InChIInChI=1S/C30H39FN4O7/c1-6-34(2)23-18-10-14-9-17-21(19(36)11-15(26(17)40-3)12-35-8-7-16(31)13-35)24(37)20(14)28(41-4)30(18,42-5)27(32)22(25(23)38)29(33)39/h11,14,16,18,23,32,36,38H,6-10,12-13H2,1-5H3,(H2,33,39)/b32-27+/t14-,16+,18-,23-,30+/m0/s1
InChIKeySUFQPCCKTURQNX-KYAMJPOJSA-N
XLogP2.26
TPSA158.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.66
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

8-[[cyclobutylmethyl(methyl)amino]methyl]-4-(dimethylamino)-10-hydroxy-1-imino-7,12,12a-trimethoxy-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91601732
(4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 138509365
(4S,4aS,5aR,12aR)-8-(1,3-dihydroisoindol-2-ylmethyl)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137103792
4-(dimethylamino)-10-hydroxy-8-(hydroxymethyl)-7,12a-dimethoxy-12-methyl-1,3,11-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91060038
4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91572914
4-(dimethylamino)-8-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-10-hydroxy-1-imino-12,12a-dimethoxy-3,11-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 90722796
7-chloro-4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-8-[[methyl-(1-methylcyclobutyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91098649
(4S,4aS,5aR,12aR)-9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-7-ethyl-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 162561860
7-chloro-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-3,10-dihydroxy-1-imino-12,12a-dimethoxy-4a-methyl-11-oxo-4-propan-2-yl-4,5,5a,6-tetrahydrotetracene-2-carboxamide
CID 136619253
(4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126664098
(4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-8-[[methyl(2-methylpropyl)amino]methyl]-12-oxo-7-propan-2-yloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137103821
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-8-[(4-methylpiperidin-1-yl)methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 89016204

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137103816) is (4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is [H]/N=C1\C(C(N)=O)=C(O)[C@@H](N(C)CC)[C@@H]2C[C@@H]3Cc4c(OC)c(CN5CC[C@@H](F)C5)cc(O)c4C(=O)C3=C(OC)[C@]12OC.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is SUFQPCCKTURQNX-KYAMJPOJSA-N. The full InChI is InChI=1S/C30H39FN4O7/c1-6-34(2)23-18-10-14-9-17-21(19(36)11-15(26(17)40-3)12-35-8-7-16(31)13-35)24(37)20(14)28(41-4)30(18,42-5)27(32)22(25(23)38)29(33)39/h11,14,16,18,23,32,36,38H,6-10,12-13H2,1-5H3,(H2,33,39)/b32-27+/t14-,16+,18-,23-,30+/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 586.66 g/mol, XLogP of 2.26, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137103816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).